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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RVWN5_0.025.out

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data
2020-03-30 09:38:23 +02:00
******************************************
* eDFT: density-functional for ensembles *
******************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
------------------
Nuclear repulsion energy = 0.7142857143
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 18
------------------
------------------
Number of basis functions 50
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.97500000
2 0.02500000
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 0.000000
2 1 H 0.000000 0.000000 0.740848
-----------------------------------------------------------------------
Nuclear repulsion :
0.714285662548
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
171 significant shell pairs computed in 0.014497 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.782531 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.413 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
Radial precision = 0.1E-06
Number of radial points = 86
Number of angular points = 194
Total number of points = 16684
************************************************
* Restricted Kohn-Sham calculation *
* *** for ensembles *** *
************************************************
*******************************************************************
* EXCHANGE RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RVWN5 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 17.0321593783 | -0.8063369221 | -0.1057302882 | 0.054463 | 2.000019 |
| 2 | -1.1206928547 | -0.5464602844 | -0.0920854040 | 0.036459 | 2.000000 |
| 3 | -1.1215365386 | -0.5498518412 | -0.0924311468 | 0.022233 | 2.000000 |
| 4 | -1.1219423946 | -0.5521001461 | -0.0927150554 | 0.001260 | 2.000000 |
| 5 | -1.1219454035 | -0.5528286845 | -0.0927779116 | 0.000037 | 2.000000 |
| 6 | -1.1219454063 | -0.5528444488 | -0.0927794994 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4576429457 au
Kinetic energy: 1.1003337639 au
Potential energy: -3.5579767097 au
-------------------------------------------------
Two-electron energy: 0.6214118251 au
Coulomb energy: 1.2670357733 au
Exchange energy: -0.5528444488 au
Correlation energy: -0.0927794994 au
-------------------------------------------------
Electronic energy: -1.8362311206 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.1219454063 au
-------------------------------------------------
KS HOMO energy: -10.701477 eV
KS LUMO energy: -0.118268 eV
KS HOMO-LUMO gap: 10.583209 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.81471979 -0.23549318 0.13633199 -0.23942676 0.00000000
2 0.27759640 -0.24010693 0.03296343 0.78969176 0.00000000
3 0.12563988 0.19294425 0.50939854 5.93328467 0.00000000
4 0.00458028 -3.47943148 -0.68961646 4.91612211 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110652
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01955570
7 0.01093270 0.00678897 0.00574167 0.01118339 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006528
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00115376
10 0.01119676 0.00928870 -0.00215527 0.35184112 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02870952
12 0.00000000 0.00000000 0.00000000 0.00000000 0.50738677
13 0.00234978 0.13705445 0.02266743 2.11548062 0.00000000
14 -0.00002318 -0.00158799 -0.01089531 0.00934677 0.00000000
15 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010689
17 -0.00002316 -0.00158799 -0.01089531 0.00934677 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00188916
19 0.00084018 -0.00177037 -0.01164822 0.02412481 0.00000000
20 0.00527270 -0.03577303 -0.08271428 0.10101898 0.00000000
21 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00008167
23 0.00527270 -0.03577300 -0.08271428 0.10101903 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00144345
25 0.00451338 -0.04348825 -0.09771887 0.27362449 0.00000000
26 0.81471979 0.23549318 0.13633199 0.23942676 0.00000000
27 0.27759640 0.24010693 0.03296343 -0.78969176 0.00000000
28 0.12563988 -0.19294424 0.50939855 -5.93328467 0.00000000
29 0.00458028 3.47943147 -0.68961648 -4.91612211 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110652
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01955570
32 -0.01093270 0.00678897 -0.00574167 0.01118339 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006528
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00115376
35 -0.01119676 0.00928870 0.00215527 0.35184112 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02870952
37 0.00000000 0.00000000 0.00000000 0.00000000 0.50738677
38 -0.00234978 0.13705445 -0.02266743 2.11548062 0.00000000
39 -0.00002318 0.00158799 -0.01089531 -0.00934677 0.00000000
40 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00010689
42 -0.00002316 0.00158799 -0.01089531 -0.00934677 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00188916
44 0.00084018 0.00177037 -0.01164822 -0.02412481 0.00000000
45 0.00527270 0.03577303 -0.08271428 -0.10101898 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008167
48 0.00527270 0.03577300 -0.08271429 -0.10101903 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00144345
50 0.00451338 0.04348825 -0.09771887 -0.27362449 0.00000000
6 7 8 9 10
1 0.00000000 -0.54527404 0.00000000 0.00000000 0.59956529
2 0.00000000 -0.25059485 0.00000000 0.00000000 0.99997120
3 0.00000000 2.06303914 0.00000000 0.00000000 -1.67916372
4 0.00000000 -0.65988294 0.00000000 0.00000000 0.22254712
5 -0.01955569 0.00000000 -0.00079100 0.01366512 0.00000000
6 -0.00110652 0.00000000 0.01366512 0.00079100 0.00000000
7 0.00000000 0.00550282 0.00000000 0.00000000 0.00547517
8 -0.00115379 0.00000000 0.01968327 -0.34004168 0.00000000
9 -0.00006528 0.00000000 -0.34004176 -0.01968327 0.00000000
10 0.00000000 -0.17581570 0.00000000 0.00000000 -0.07449028
11 -0.50738676 0.00000000 0.17223523 -2.97547935 0.00000000
12 -0.02870952 0.00000000 -2.97547952 -0.17223522 0.00000000
13 0.00000000 -1.40898874 0.00000000 0.00000000 -2.03066005
14 0.00000000 -0.03323340 0.00000000 0.00000000 0.04727794
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00188916 0.00000000 -0.00000385 0.00006659 0.00000000
17 0.00000000 -0.03323341 0.00000000 0.00000000 0.04727795
18 -0.00010689 0.00000000 0.00006659 0.00000385 0.00000000
19 0.00000000 -0.03992442 0.00000000 0.00000000 0.06135923
20 0.00000000 -0.25108259 0.00000000 0.00000000 0.55845910
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00144349 0.00000000 0.02054876 -0.35499349 0.00000000
23 0.00000000 -0.25108260 0.00000000 0.00000000 0.55845908
24 0.00008168 0.00000000 -0.35499358 -0.02054875 0.00000000
25 0.00000000 -0.60815368 0.00000000 0.00000000 0.23314211
26 0.00000000 -0.54527404 0.00000000 0.00000000 0.59956529
27 0.00000000 -0.25059485 0.00000000 0.00000000 0.99997120
28 0.00000000 2.06303917 0.00000000 0.00000000 -1.67916365
29 0.00000000 -0.65988294 0.00000000 0.00000000 0.22254712
30 -0.01955569 0.00000000 0.00079100 -0.01366512 0.00000000
31 -0.00110652 0.00000000 -0.01366512 -0.00079100 0.00000000
32 0.00000000 -0.00550282 0.00000000 0.00000000 -0.00547517
33 -0.00115379 0.00000000 -0.01968327 0.34004168 0.00000000
34 -0.00006528 0.00000000 0.34004176 0.01968327 0.00000000
35 0.00000000 0.17581570 0.00000000 0.00000000 0.07449028
36 -0.50738676 0.00000000 -0.17223523 2.97547935 0.00000000
37 -0.02870952 0.00000000 2.97547952 0.17223522 0.00000000
38 0.00000000 1.40898873 0.00000000 0.00000000 2.03066003
39 0.00000000 -0.03323340 0.00000000 0.00000000 0.04727794
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00188916 0.00000000 -0.00000385 0.00006659 0.00000000
42 0.00000000 -0.03323341 0.00000000 0.00000000 0.04727795
43 0.00010689 0.00000000 0.00006659 0.00000385 0.00000000
44 0.00000000 -0.03992442 0.00000000 0.00000000 0.06135923
45 0.00000000 -0.25108259 0.00000000 0.00000000 0.55845910
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00144349 0.00000000 0.02054876 -0.35499349 0.00000000
48 0.00000000 -0.25108260 0.00000000 0.00000000 0.55845908
49 -0.00008168 0.00000000 -0.35499358 -0.02054875 0.00000000
50 0.00000000 -0.60815368 0.00000000 0.00000000 0.23314211
11 12 13 14 15
1 0.38092940 -0.89670389 -0.00000005 -0.00000001 0.05799984
2 3.05498627 -3.05105770 0.00000016 0.00000002 -0.73800626
3 73.01484007 74.78328287 0.00000065 0.00000010 -2.01610224
4 3.27226064 -0.95743788 -0.00000011 -0.00000002 0.35564330
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.01108757 0.03999092 0.00000001 0.00000000 -0.06675671
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.49289289 0.49863524 -0.00000007 -0.00000001 0.38967697
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 17.16370903 15.28595984 -0.00000048 -0.00000008 1.81154825
14 -0.02255419 -0.08265808 0.03135256 0.00143754 0.06396872
15 -0.00000000 0.00000000 -0.00165993 0.03620281 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.02255418 -0.08265808 -0.03135260 -0.00143754 0.06396869
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.05158237 -0.03870613 -0.00000002 -0.00000000 0.07912447
20 -0.71429493 -2.00990954 -0.46976199 -0.02153895 0.32995647
21 0.00000000 -0.00000000 0.02487100 -0.54243425 -0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.71429495 -2.00990949 0.46976171 0.02153890 0.32995673
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.19430447 -1.66272410 -0.00000051 -0.00000008 1.91543939
26 -0.38092940 0.89670389 -0.00000005 -0.00000001 0.05799984
27 -3.05498627 3.05105770 0.00000016 0.00000002 -0.73800626
28 -73.01484007 -74.78328287 0.00000065 0.00000010 -2.01610223
29 -3.27226064 0.95743788 -0.00000011 -0.00000002 0.35564330
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.01108757 0.03999092 -0.00000001 -0.00000000 0.06675671
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.49289289 0.49863524 0.00000007 0.00000001 -0.38967697
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 17.16370903 15.28595984 0.00000048 0.00000008 -1.81154825
39 0.02255419 0.08265808 0.03135256 0.00143754 0.06396872
40 0.00000000 -0.00000000 -0.00165993 0.03620281 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.02255418 0.08265808 -0.03135260 -0.00143754 0.06396869
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.05158237 0.03870613 -0.00000002 -0.00000000 0.07912447
45 0.71429493 2.00990954 -0.46976199 -0.02153895 0.32995647
46 -0.00000000 0.00000000 0.02487100 -0.54243425 -0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.71429495 2.00990949 0.46976171 0.02153890 0.32995673
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.19430447 1.66272410 -0.00000051 -0.00000008 1.91543939
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.35031529
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.77259320
3 0.00000000 0.00000000 0.00000000 0.00000000 2.66340566
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22794028
5 0.00190451 0.03388935 -0.06198295 0.00341186 0.00000000
6 -0.03388935 0.00190451 -0.00341186 -0.06198296 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00140616
8 -0.03606837 -0.64180849 0.96437259 -0.05308401 0.00000000
9 0.64180849 -0.03606837 0.05308401 0.96437257 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.13914831
11 0.02246374 0.39972481 2.79079576 -0.15361970 0.00000000
12 -0.39972480 0.02246374 0.15361971 2.79079559 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.53894355
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13707178
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00058092 0.01033700 0.01462396 -0.00080498 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13707178
18 -0.01033699 0.00058092 0.00080498 0.01462396 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.15187586
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.38262837
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00927137 -0.16497676 1.39730318 -0.07691473 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.38262841
24 0.16497675 -0.00927137 0.07691473 1.39730316 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.25394420
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.35031529
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.77259321
28 0.00000000 0.00000000 0.00000000 0.00000000 2.66340566
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22794028
30 0.00190451 0.03388935 0.06198295 -0.00341186 0.00000000
31 -0.03388935 0.00190451 0.00341186 0.06198296 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00140616
33 -0.03606837 -0.64180849 -0.96437259 0.05308401 0.00000000
34 0.64180849 -0.03606837 -0.05308401 -0.96437257 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.13914831
36 0.02246374 0.39972481 -2.79079576 0.15361970 0.00000000
37 -0.39972480 0.02246374 -0.15361971 -2.79079559 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.53894355
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13707178
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00058092 -0.01033700 0.01462396 -0.00080498 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13707178
43 0.01033699 -0.00058092 0.00080498 0.01462396 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.15187586
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.38262837
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00927137 0.16497676 1.39730318 -0.07691473 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.38262841
49 -0.16497675 0.00927137 0.07691473 1.39730316 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.25394420
21 22 23 24 25
1 0.23419626 0.00000010 0.00000001 0.00000000 0.00000000
2 -10.42242790 -0.00000726 -0.00000082 0.00000000 0.00000000
3 -40.83012282 -0.00003243 -0.00000366 0.00000000 0.00000000
4 -1.94235180 -0.00000124 -0.00000014 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.04427594 0.00243654
6 0.00000000 0.00000000 0.00000000 0.00243654 -0.04427594
7 -0.05663705 -0.00000004 -0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.59939880 -0.03298544
9 0.00000000 0.00000000 0.00000000 -0.03298544 0.59939880
10 -4.22760391 -0.00000303 -0.00000034 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.17172286 0.00945006
12 0.00000000 0.00000000 0.00000000 0.00945006 -0.17172284
13 -10.08336305 -0.00000776 -0.00000088 0.00000000 0.00000000
14 0.01283294 -0.04395245 -0.00003113 0.00000000 0.00000000
15 0.00000000 0.00003595 -0.05075188 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03327245 -0.00183101
17 0.01283289 0.04395248 0.00003113 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00183101 0.03327245
19 -0.19322785 -0.00000013 -0.00000001 0.00000000 0.00000000
20 0.51906032 1.34708406 0.00095425 0.00000000 0.00000000
21 -0.00000011 -0.00110178 1.55547789 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 1.16308003 0.06400532
23 0.51906209 -1.34708273 -0.00095410 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.06400532 -1.16308003
25 -2.33745178 -0.00000146 -0.00000016 0.00000000 0.00000000
26 -0.23419626 -0.00000010 -0.00000001 0.00000000 0.00000000
27 10.42242790 0.00000726 0.00000082 0.00000000 0.00000000
28 40.83012282 0.00003243 0.00000366 0.00000000 0.00000000
29 1.94235180 0.00000124 0.00000014 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.04427594 0.00243654
31 0.00000000 0.00000000 0.00000000 0.00243654 -0.04427594
32 -0.05663705 -0.00000004 -0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.59939880 -0.03298544
34 0.00000000 0.00000000 0.00000000 -0.03298544 0.59939880
35 -4.22760391 -0.00000303 -0.00000034 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.17172286 0.00945006
37 0.00000000 0.00000000 0.00000000 0.00945006 -0.17172284
38 -10.08336306 -0.00000776 -0.00000088 0.00000000 0.00000000
39 -0.01283294 0.04395245 0.00003113 0.00000000 0.00000000
40 -0.00000000 -0.00003595 0.05075188 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.03327245 0.00183101
42 -0.01283289 -0.04395248 -0.00003113 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00183101 -0.03327245
44 0.19322785 0.00000013 0.00000001 0.00000000 0.00000000
45 -0.51906032 -1.34708406 -0.00095425 0.00000000 0.00000000
46 0.00000011 0.00110178 -1.55547789 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -1.16308003 -0.06400532
48 -0.51906209 1.34708273 0.00095410 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -0.06400532 1.16308003
50 2.33745178 0.00000146 0.00000016 0.00000000 0.00000000
26 27 28 29 30
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2 5.22137513 -2.18268136 0.00000000 0.00000000 -29.35984068
3 70.48248387 -1.18064589 0.00000000 0.00000000 -38.05153957
4 -0.32662749 0.17956535 0.00000000 0.00000000 -1.03216178
5 0.00000000 0.00000000 0.00454589 -0.07867320 0.00000000
6 0.00000000 0.00000000 -0.07867318 -0.00454589 0.00000000
7 0.07325010 -0.08771689 0.00000000 0.00000000 -0.09657241
8 0.00000000 0.00000000 -0.21457732 3.71356737 0.00000000
9 0.00000000 0.00000000 3.71356735 0.21457732 0.00000000
10 3.28952798 2.21482431 0.00000000 0.00000000 -13.58203145
11 0.00000000 0.00000000 -0.11229747 1.94346826 0.00000000
12 0.00000000 0.00000000 1.94346824 0.11229747 0.00000000
13 14.28998566 1.46062803 0.00000000 0.00000000 -8.76261284
14 -0.19726700 0.05198785 0.00000000 0.00000000 0.06540986
15 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00495002 0.08566725 0.00000000
17 -0.19726699 0.05198787 0.00000000 0.00000000 0.06540983
18 0.00000000 0.00000000 0.08566726 0.00495002 0.00000000
19 -0.00027537 0.12504491 0.00000000 0.00000000 -0.39265610
20 -3.89817026 0.16629586 0.00000000 0.00000000 1.96432293
21 0.00000002 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 0.00000000 -0.10591153 1.83295049 0.00000000
23 -3.89817053 0.16629584 0.00000000 0.00000000 1.96432294
24 0.00000000 0.00000000 1.83295049 0.10591153 0.00000000
25 -1.17857254 2.42723386 0.00000000 0.00000000 -1.95282160
26 0.26855931 0.44867927 0.00000000 0.00000000 1.22360950
27 -5.22137513 -2.18268136 0.00000000 0.00000000 29.35984068
28 -70.48248387 -1.18064589 0.00000000 0.00000000 38.05153957
29 0.32662749 0.17956535 0.00000000 0.00000000 1.03216178
30 0.00000000 0.00000000 -0.00454589 0.07867320 0.00000000
31 0.00000000 0.00000000 0.07867318 0.00454589 0.00000000
32 0.07325010 0.08771689 0.00000000 0.00000000 -0.09657241
33 0.00000000 0.00000000 0.21457732 -3.71356737 0.00000000
34 0.00000000 0.00000000 -3.71356735 -0.21457732 0.00000000
35 3.28952798 -2.21482431 0.00000000 0.00000000 -13.58203145
36 0.00000000 0.00000000 0.11229747 -1.94346826 0.00000000
37 0.00000000 0.00000000 -1.94346824 -0.11229747 0.00000000
38 14.28998566 -1.46062803 0.00000000 0.00000000 -8.76261284
39 0.19726700 0.05198785 0.00000000 0.00000000 -0.06540986
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.00495002 0.08566725 0.00000000
42 0.19726699 0.05198787 0.00000000 0.00000000 -0.06540983
43 0.00000000 0.00000000 0.08566726 0.00495002 0.00000000
44 0.00027537 0.12504491 0.00000000 0.00000000 0.39265610
45 3.89817026 0.16629586 0.00000000 0.00000000 -1.96432293
46 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 -0.10591153 1.83295049 0.00000000
48 3.89817053 0.16629584 0.00000000 0.00000000 -1.96432294
49 0.00000000 0.00000000 1.83295049 0.10591153 0.00000000
50 1.17857254 2.42723386 0.00000000 0.00000000 1.95282160
31 32 33 34 35
1 6.69101721 -5.58359236 0.00000000 0.00000000 0.00000027
2 -2.26550550 20.39446697 0.00000000 0.00000000 -0.00000012
3 -2.48692402 46.32564202 0.00000000 0.00000000 -0.00000009
4 0.20461927 -0.45196901 0.00000000 0.00000000 0.00000001
5 0.00000000 0.00000000 0.03536276 -0.63231581 0.00000000
6 0.00000000 0.00000000 -0.63231581 -0.03536276 0.00000000
7 -0.02241224 0.56850840 0.00000000 0.00000000 -0.00000000
8 0.00000000 0.00000000 -0.02565785 0.45878384 0.00000000
9 0.00000000 0.00000000 0.45878386 0.02565785 0.00000000
10 -0.40231433 8.82161536 0.00000000 0.00000000 -0.00000005
11 0.00000000 0.00000000 0.00893074 -0.15968910 0.00000000
12 0.00000000 0.00000000 -0.15968910 -0.00893074 0.00000000
13 -0.72515997 9.04267965 0.00000000 0.00000000 -0.00000004
14 0.57065920 -0.69225117 0.00000000 0.00000000 -0.59132517
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00004721
16 0.00000000 0.00000000 0.01848843 -0.33058873 0.00000000
17 0.57065915 -0.69225118 0.00000000 0.00000000 0.59132525
18 0.00000000 0.00000000 -0.33058873 -0.01848843 0.00000000
19 0.91705127 0.23503814 0.00000000 0.00000000 0.00000005
20 1.57064428 -4.11122515 0.00000000 0.00000000 0.21218659
21 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00001694
22 0.00000000 0.00000000 -0.00892958 0.15966845 0.00000000
23 1.57064430 -4.11122513 0.00000000 0.00000000 -0.21218645
24 0.00000000 0.00000000 0.15966845 0.00892958 0.00000000
25 0.82250680 -1.41174636 0.00000000 0.00000000 0.00000002
26 6.69101721 5.58359236 0.00000000 0.00000000 0.00000027
27 -2.26550550 -20.39446697 0.00000000 0.00000000 -0.00000012
28 -2.48692401 -46.32564202 0.00000000 0.00000000 -0.00000009
29 0.20461927 0.45196901 0.00000000 0.00000000 0.00000001
30 0.00000000 0.00000000 0.03536276 -0.63231581 0.00000000
31 0.00000000 0.00000000 -0.63231581 -0.03536276 0.00000000
32 0.02241224 0.56850840 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.02565785 0.45878384 0.00000000
34 0.00000000 0.00000000 0.45878386 0.02565785 0.00000000
35 0.40231433 8.82161536 0.00000000 0.00000000 0.00000005
36 0.00000000 0.00000000 0.00893074 -0.15968910 0.00000000
37 0.00000000 0.00000000 -0.15968910 -0.00893074 0.00000000
38 0.72515997 9.04267965 0.00000000 0.00000000 0.00000004
39 0.57065920 0.69225117 0.00000000 0.00000000 -0.59132517
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00004721
41 0.00000000 0.00000000 -0.01848843 0.33058873 0.00000000
42 0.57065915 0.69225118 0.00000000 0.00000000 0.59132525
43 0.00000000 0.00000000 0.33058873 0.01848843 0.00000000
44 0.91705127 -0.23503814 0.00000000 0.00000000 0.00000005
45 1.57064428 4.11122515 0.00000000 0.00000000 0.21218659
46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00001694
47 0.00000000 0.00000000 0.00892958 -0.15966845 0.00000000
48 1.57064430 4.11122513 0.00000000 0.00000000 -0.21218645
49 0.00000000 0.00000000 -0.15966845 -0.00892958 0.00000000
50 0.82250680 1.41174636 0.00000000 0.00000000 0.00000002
36 37 38 39 40
1 0.00000003 -0.16100063 0.00000014 0.00000002 0.00000000
2 -0.00000001 -1.79801715 0.00000130 0.00000014 0.00000000
3 -0.00000001 -0.57750667 0.00000109 0.00000012 0.00000000
4 0.00000000 0.08019535 0.00000003 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.04303875
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69027994
7 -0.00000000 -1.00407295 -0.00000001 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02934035
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47057729
10 -0.00000000 2.15444904 0.00000060 0.00000007 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00696968
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11178377
13 -0.00000000 0.71958870 0.00000025 0.00000003 0.00000000
14 -0.00004088 0.04141630 0.81998962 -0.00006932 0.00000000
15 -0.68280354 0.00000000 0.00008004 0.94684249 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03822348
17 0.00004089 0.04141629 -0.81998968 0.00006932 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61304999
19 0.00000001 0.52848844 0.00000005 0.00000001 0.00000000
20 0.00001468 0.10654481 -0.45677462 0.00003861 0.00000000
21 0.24501191 0.00000000 -0.00004459 -0.52743791 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02287712
23 -0.00001466 0.10654481 0.45677448 -0.00003862 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.36691628
25 0.00000000 1.53099753 0.00000007 0.00000001 0.00000000
26 0.00000003 -0.16100063 -0.00000014 -0.00000002 0.00000000
27 -0.00000001 -1.79801715 -0.00000130 -0.00000014 0.00000000
28 -0.00000001 -0.57750667 -0.00000109 -0.00000012 0.00000000
29 0.00000000 0.08019535 -0.00000003 -0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.04303875
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69027994
32 0.00000000 1.00407295 -0.00000001 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02934035
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47057729
35 0.00000000 -2.15444904 0.00000060 0.00000007 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00696968
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11178377
38 0.00000000 -0.71958870 0.00000025 0.00000003 0.00000000
39 -0.00004088 0.04141630 -0.81998962 0.00006932 0.00000000
40 -0.68280354 0.00000000 -0.00008004 -0.94684249 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03822348
42 0.00004089 0.04141629 0.81998968 -0.00006932 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61304999
44 0.00000001 0.52848844 -0.00000005 -0.00000001 0.00000000
45 0.00001468 0.10654481 0.45677462 -0.00003861 0.00000000
46 0.24501191 0.00000000 0.00004459 0.52743791 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02287712
48 -0.00001466 0.10654481 -0.45677448 0.00003862 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.36691628
50 0.00000000 1.53099753 -0.00000007 -0.00000001 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.02514882 -4.88045261
2 0.00000000 0.00000000 0.00000000 -19.98974149 3.93936475
3 0.00000000 0.00000000 0.00000000 -10.52682082 1.96908526
4 0.00000000 0.00000000 0.00000000 -0.73477883 -0.16108865
5 -0.69027994 -0.22916597 0.53595262 0.00000000 0.00000000
6 -0.04303875 0.53595264 0.22916598 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.24916114 -0.10346258
8 0.47057730 1.27364180 -2.97867805 0.00000000 0.00000000
9 0.02934035 -2.97867806 -1.27364180 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96195134 0.69831711
11 -0.11178377 0.28648228 -0.66999880 0.00000000 0.00000000
12 -0.00696968 -0.66999881 -0.28648228 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85088572 0.37095814
14 0.00000000 0.00000000 0.00000000 0.01209028 -1.77987553
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.61304999 0.40627861 -0.95016761 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01209022 -1.77987552
18 0.03822348 -0.95016759 -0.40627860 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.66051293 -1.19848693
20 0.00000000 0.00000000 0.00000000 0.26643652 -1.37771146
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 -0.36691628 0.39444436 -0.92249075 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26643655 -1.37771147
24 -0.02287712 -0.92249075 -0.39444437 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75231536 -0.87951651
26 0.00000000 0.00000000 0.00000000 4.02514882 -4.88045261
27 0.00000000 0.00000000 0.00000000 19.98974149 3.93936475
28 0.00000000 0.00000000 0.00000000 10.52682082 1.96908526
29 0.00000000 0.00000000 0.00000000 0.73477883 -0.16108865
30 -0.69027994 0.22916597 -0.53595262 0.00000000 0.00000000
31 -0.04303875 -0.53595264 -0.22916598 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.24916114 0.10346258
33 0.47057730 -1.27364180 2.97867805 0.00000000 0.00000000
34 0.02934035 2.97867806 1.27364180 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96195134 -0.69831711
36 -0.11178377 -0.28648228 0.66999880 0.00000000 0.00000000
37 -0.00696968 0.66999881 0.28648228 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85088572 -0.37095814
39 0.00000000 0.00000000 0.00000000 -0.01209028 -1.77987553
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
41 -0.61304999 0.40627861 -0.95016761 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01209022 -1.77987552
43 -0.03822348 -0.95016759 -0.40627860 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.66051293 -1.19848693
45 0.00000000 0.00000000 0.00000000 -0.26643652 -1.37771146
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.36691628 0.39444436 -0.92249075 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26643655 -1.37771147
49 0.02287712 -0.92249075 -0.39444437 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75231536 -0.87951651
46 47 48 49 50
1 0.00000000 0.00000000 2.63944195 -5.75713862 14.45904052
2 0.00000000 0.00000000 -18.55056193 0.11573162 9.69963903
3 0.00000000 0.00000000 -30.64154420 0.25628112 -4.19323145
4 0.00000000 0.00000000 0.36030587 -0.03263765 0.64441607
5 0.06330994 -1.12970382 0.00000000 0.00000000 0.00000000
6 -1.12970381 -0.06330994 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.37572245 -0.16906556 3.00973258
8 -0.00799718 0.14270192 0.00000000 0.00000000 0.00000000
9 0.14270190 0.00799718 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.05263326 1.05945682 6.06031547
11 -0.02687193 0.47950316 0.00000000 0.00000000 0.00000000
12 0.47950316 0.02687193 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.86967264 0.00742814 -0.22167084
14 0.00000000 0.00000000 1.77229804 -0.42883913 0.83201881
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.07172421 -1.27984817 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77229801 -0.42883914 0.83201881
18 -1.27984819 -0.07172421 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.65894487 1.26197736 3.59606471
20 0.00000000 0.00000000 3.22728532 -0.15752355 0.99492080
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.01794206 0.32015845 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.22728533 -0.15752355 0.99492080
24 0.32015844 0.01794206 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35429878 0.12396773 1.84002931
26 0.00000000 0.00000000 -2.63944195 -5.75713862 -14.45904052
27 0.00000000 0.00000000 18.55056193 0.11573162 -9.69963903
28 0.00000000 0.00000000 30.64154420 0.25628112 4.19323145
29 0.00000000 0.00000000 -0.36030587 -0.03263765 -0.64441607
30 -0.06330994 1.12970382 0.00000000 0.00000000 0.00000000
31 1.12970381 0.06330994 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.37572245 0.16906556 3.00973258
33 0.00799718 -0.14270192 0.00000000 0.00000000 0.00000000
34 -0.14270190 -0.00799718 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.05263326 -1.05945682 6.06031547
36 0.02687193 -0.47950316 0.00000000 0.00000000 0.00000000
37 -0.47950316 -0.02687193 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.86967264 -0.00742814 -0.22167084
39 0.00000000 0.00000000 -1.77229804 -0.42883913 -0.83201881
40 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
41 0.07172421 -1.27984817 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77229801 -0.42883914 -0.83201881
43 -1.27984819 -0.07172421 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.65894487 1.26197736 -3.59606471
45 0.00000000 0.00000000 -3.22728532 -0.15752355 -0.99492080
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.01794206 0.32015845 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.22728533 -0.15752355 -0.99492080
49 0.32015844 0.01794206 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35429878 0.12396773 -1.84002931
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.39327203
2 -0.00434628
3 0.00739995
4 0.08129233
5 0.09556323
6 0.09556324
7 0.18875941
8 0.22205580
9 0.22205581
10 0.24046708
11 0.30592660
12 0.41483007
13 0.61711301
14 0.61711302
15 0.67068628
16 0.70466506
17 0.70466511
18 0.73396359
19 0.73396362
20 0.81259682
21 0.88517800
22 0.89752553
23 0.89752561
24 0.90904251
25 0.90904254
26 1.07487609
27 1.57258762
28 1.69611836
29 1.69611837
30 2.08683123
31 2.58387606
32 2.74817080
33 3.21786897
34 3.21786904
35 3.24150872
36 3.24150987
37 3.87767329
38 4.03690033
39 4.03690241
40 4.04658235
41 4.04658237
42 4.13122281
43 4.13122281
44 4.77279392
45 5.15401503
46 5.35740259
47 5.35740266
48 5.36403575
49 5.59984289
50 9.50498360
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.1219454063 au
GIC Ensemble energy: -1.1052421276 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1210869138 au
Kinetic energy state 2: 0.2909609208 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6215892660 au
Potential energy state 2: -1.0770870124 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3072360667 au
Hartree energy state 2: 0.3673554802 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5675882733 au
Exchange energy state 2: 0.0221647058 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0943944421 au
Correlation energy state 2: -0.0297967333 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0043463695 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0043463695 au
x ensemble derivative state 2: -0.1695084087 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: -0.1695084087 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1366169172 au
Individual energy state 2: 0.1183746667 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.2549915839 au
x energy contribution : 0.5897529791 au
c energy contribution : 0.0645977088 au
xc energy contribution : 0.6543506879 au
x ensemble derivative : -0.1738547782 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : -0.1738547782 au
-------------------------------------------------
Excitation energy 1 -> 2: 34.1500604410 eV
x energy contribution : 16.0479959698 eV
c energy contribution : 1.7577931913 eV
xc energy contribution : 17.8057891611 eV
x ensemble derivative : -4.7308294805 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : -4.7308294805 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 36.247 seconds
Reference in New Issue Copy Permalink